1-isocyanato-4-methylsulfanylbenzene

C8H7NOS — CID 2733316

IUPAC1-isocyanato-4-methylsulfanylbenzene
SMILESCSc1ccc(N=C=O)cc1
InChIInChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKeyQNKQBDZVEKZFBN-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.38
Rot. Bonds2

About 1-isocyanato-4-methylsulfanylbenzene

1-isocyanato-4-methylsulfanylbenzene (PubChem CID 2733316) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-isocyanato-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-methylsulfanylbenzene
PubChem CID2733316
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1-isocyanato-4-methylsulfanylbenzene
SMILESCSc1ccc(N=C=O)cc1
InChIInChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKeyQNKQBDZVEKZFBN-UHFFFAOYSA-N
XLogP2.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-methylsulfanylbenzene?
The IUPAC name of 1-isocyanato-4-methylsulfanylbenzene (CID 2733316) is 1-isocyanato-4-methylsulfanylbenzene.
What is the SMILES notation for 1-isocyanato-4-methylsulfanylbenzene?
The canonical SMILES for 1-isocyanato-4-methylsulfanylbenzene is CSc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-methylsulfanylbenzene?
The InChIKey is QNKQBDZVEKZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3.
What are the key properties of 1-isocyanato-4-methylsulfanylbenzene?
1-isocyanato-4-methylsulfanylbenzene has a molecular weight of 165.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methylsulfanylbenzene is sourced from PubChem (CID 2733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).